methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C19H22FN3O3 — CID 67973350

IUPACmethyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F
InChIInChI=1S/C19H22FN3O3/c1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12/h5-9H,10H2,1-4H3,(H3,21,22)
InChIKeyGWMCZAZQTZHVLT-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.06
Rot. Bonds6

About methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 67973350) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID67973350
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Namemethyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F
InChIInChI=1S/C19H22FN3O3/c1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12/h5-9H,10H2,1-4H3,(H3,21,22)
InChIKeyGWMCZAZQTZHVLT-UHFFFAOYSA-N
XLogP3.06
TPSA98.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 67973350) is methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is [H]/N=C(\N)c1ccc(-c2cnc(OCC(C)(C)C(=O)OC)cc2C)cc1F.
What is the InChIKey of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is GWMCZAZQTZHVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-11-7-16(26-10-19(2,3)18(24)25-4)23-9-14(11)12-5-6-13(17(21)22)15(20)8-12/h5-9H,10H2,1-4H3,(H3,21,22).
What are the key properties of methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 359.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-carbamimidoyl-3-fluorophenyl)-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67973350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).